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	hartrees
Energy at 0K	-212.886914
Energy at 298.15K	-212.886630
HF Energy	-212.886914
Nuclear repulsion energy	59.318565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1861	1836	181.75
2	A'	1044	1030	150.62
3	A'	604	596	7.26

Atom	x (Å)	y (Å)
F1	-1.032	-0.437
C2	0.000	0.429
O3	1.161	0.170

	F1	C2	O3
F1		1.3474	2.2747
C2	1.3474		1.1892
O3	2.2747	1.1892

Number	Element	Mulliken
1	F	-0.157
2	C	0.406
3	O	-0.249

All results from a given calculation for FCO (Carbonyl fluoride)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.785	0.027	0.000	0.785
CHELPG
AIM
ESP

	x	y	z
x	2.750	0.100	0.000
y	0.100	1.597	0.000
z	0.000	0.000	1.307

<r²>	33.014
(<r²>)^1/2	5.746